C428-0063 Screening compound: ethyl 2-{(1S,5S,7R)-6-[(butylamino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate

C428-0063 Screening compound: ethyl 2-{(1S,5S,7R)-6-[(butylamino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate
C428-0063 Screening compound: ethyl 2-{(1S,5S,7R)-6-[(butylamino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C428-0063
ethyl 2-{(1S,5S,7R)-6-[(butylamino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C428-0063

Molecular Formula

C17H24N2O5 (C17 H24 N2 O5)

Compound Name

ethyl 2-{(1S,5S,7R)-6-[(butylamino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate

IUPAC name

ethyl 2-[(5S7R)-6-(butylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-en-3-yl]acetate

SMILES

CCCCNC(C([C@@H]1C(N(CC(OCC)=O)C2)=O)[C@@H]3O[C@]12C=C3)=O

InChI

InChI=1S/C17H24N2O5/c1-3-5-8-18-15(21)13-11-6-7-17(24-11)10-19(16(22)14(13)17)9-12(20)23-4-2/h6-7,11,13-14H,3-5,8-10H2,1-2H3,(H,18,21)/t11-,13?,14-,17+/m1/s1

InChI Key

SDRLYENAAMMRGC-TYHSODRZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.927

Distribution Coefficient, logD

0.927

Water Solubility, LogSw

-1.38

Polar Surface Area

69.504

Acid Dissociation Constant (pKa)

12.99

Base Dissociation Constant (pKb)

-0.32

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

70.60

C428-0063 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C428-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C428-0063?
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What is the minimum amount of C428-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C428-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C428-0063
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C428-0063 available by request